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Compound Detail

CHEMBL606819

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COc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606819
Phase Preclinical
Structure Type MOL
InChI Key IIDJQDBVYBJNJQ-KBAYOESNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
1.68
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO3
MW 301.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.54

Activity Summary

IC50 2 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 9.12 8.775 0.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 0.75 nM 9.12 Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... 6094809
Opioid receptor IC50 = 3.7 nM 8.43 Concentration for 50% inhibition of [3H]naloxone (1 M) binding to opioid recepto... 6094809

Literature References

PubMed DOI Target Context # Activities
6094809 10.1021/jm00378a009 Opioid receptor 3
6094809 10.1021/jm00378a009 Mus musculus 2
20580236 10.1016/j.bmc.2010.05.071 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine